{"language":[{"iso":"eng"}],"type":"journal_article","date_updated":"2022-01-06T06:50:25Z","publication":"Advances in Materials Science and Engineering","article_type":"original","year":"2017","status":"public","intvolume":"      2017","publisher":"Hindawi","author":[{"orcid":"0000-0002-5071-5528","first_name":"Falko","last_name":"Schmidt","id":"35251","full_name":"Schmidt, Falko"},{"first_name":"Marc","full_name":"Landmann, Marc","last_name":"Landmann"},{"last_name":"Rauls","full_name":"Rauls, Eva","first_name":"Eva"},{"first_name":"Nicola","last_name":"Argiolas","full_name":"Argiolas, Nicola"},{"first_name":"Simone","full_name":"Sanna, Simone","last_name":"Sanna"},{"orcid":"0000-0002-2717-5076","first_name":"Wolf Gero","full_name":"Schmidt, Wolf Gero","id":"468","last_name":"Schmidt"},{"full_name":"Schindlmayr, Arno","id":"458","last_name":"Schindlmayr","first_name":"Arno","orcid":"0000-0002-4855-071X"}],"volume":2017,"title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","_id":"10023","department":[{"_id":"295"},{"_id":"296"},{"_id":"230"},{"_id":"429"}],"publication_identifier":{"issn":["1687-8434"],"eissn":["1687-8442"]},"user_id":"458","external_id":{"isi":["000394873300001"]},"citation":{"short":"F. Schmidt, M. Landmann, E. Rauls, N. Argiolas, S. Sanna, W.G. Schmidt, A. Schindlmayr, Advances in Materials Science and Engineering 2017 (2017).","apa":"Schmidt, F., Landmann, M., Rauls, E., Argiolas, N., Sanna, S., Schmidt, W. G., &#38; Schindlmayr, A. (2017). Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>, <i>2017</i>. <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>","chicago":"Schmidt, Falko, Marc Landmann, Eva Rauls, Nicola Argiolas, Simone Sanna, Wolf Gero Schmidt, and Arno Schindlmayr. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i> 2017 (2017). <a href=\"https://doi.org/10.1155/2017/3981317\">https://doi.org/10.1155/2017/3981317</a>.","mla":"Schmidt, Falko, et al. “Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory.” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 3981317, Hindawi, 2017, doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>.","bibtex":"@article{Schmidt_Landmann_Rauls_Argiolas_Sanna_Schmidt_Schindlmayr_2017, title={Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory}, volume={2017}, DOI={<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>}, number={3981317}, journal={Advances in Materials Science and Engineering}, publisher={Hindawi}, author={Schmidt, Falko and Landmann, Marc and Rauls, Eva and Argiolas, Nicola and Sanna, Simone and Schmidt, Wolf Gero and Schindlmayr, Arno}, year={2017} }","ama":"Schmidt F, Landmann M, Rauls E, et al. Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory. <i>Advances in Materials Science and Engineering</i>. 2017;2017. doi:<a href=\"https://doi.org/10.1155/2017/3981317\">10.1155/2017/3981317</a>","ieee":"F. Schmidt <i>et al.</i>, “Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory,” <i>Advances in Materials Science and Engineering</i>, vol. 2017, 2017."},"ddc":["530"],"isi":"1","publication_status":"published","article_number":"3981317","doi":"10.1155/2017/3981317","file":[{"file_size":985948,"date_updated":"2020-08-30T14:37:31Z","file_name":"3981317.pdf","title":"Consistent atomic geometries and electronic structure of five phases of potassium niobate from density-functional theory","relation":"main_file","access_level":"open_access","content_type":"application/pdf","creator":"schindlm","description":"Creative Commons Attribution 4.0 International Public License (CC BY 4.0)","date_created":"2020-08-28T09:27:19Z","file_id":"18538"}],"has_accepted_license":"1","project":[{"name":"Computing Resources Provided by the Paderborn Center for Parallel Computing","_id":"52"},{"name":"TRR 142","_id":"53"},{"_id":"55","name":"TRR 142 - Project Area B"},{"name":"TRR 142 - Subproject B4","_id":"69"}],"abstract":[{"lang":"eng","text":"We perform a comprehensive theoretical study of the structural and electronic properties of potassium niobate (KNbO3) in the cubic, tetragonal, orthorhombic, monoclinic, and rhombohedral phase, based on density-functional theory. The influence of different parametrizations of the exchange-correlation functional on the investigated properties is analyzed in detail, and the results are compared to available experimental data. We argue that the PBEsol and AM05 generalized gradient approximations as well as the RTPSS meta-generalized gradient approximation yield consistently accurate structural data for both the external and internal degrees of freedom and are overall superior to the local-density approximation or other conventional generalized gradient approximations for the structural characterization of KNbO3. Band-structure calculations using a HSE-type hybrid functional further indicate significant near degeneracies of band-edge states in all phases which are expected to be relevant for the optical response of the material."}],"oa":"1","quality_controlled":"1","file_date_updated":"2020-08-30T14:37:31Z","date_created":"2019-05-29T07:48:32Z"}